2-N-[5-chloro-1-[1-(methylamino)cyclopropyl]pyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine

C13H15ClF3N7 — CID 146292958

IUPAC2-N-[5-chloro-1-[1-(methylamino)cyclopropyl]pyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCNc1nc(Nc2cnn(C3(NC)CC3)c2Cl)ncc1C(F)(F)F
InChIInChI=1S/C13H15ClF3N7/c1-18-10-7(13(15,16)17)5-20-11(23-10)22-8-6-21-24(9(8)14)12(19-2)3-4-12/h5-6,19H,3-4H2,1-2H3,(H2,18,20,22,23)
InChIKeyPKDPKNMZWUPMSL-UHFFFAOYSA-N
MW361.76 g/mol
LogP2.80
Rot. Bonds5

About 2-N-[5-chloro-1-[1-(methylamino)cyclopropyl]pyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine

2-N-[5-chloro-1-[1-(methylamino)cyclopropyl]pyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 146292958) has the molecular formula C13H15ClF3N7 and a molecular weight of 361.76 g/mol. Its IUPAC name is 2-N-[5-chloro-1-[1-(methylamino)cyclopropyl]pyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[5-chloro-1-[1-(methylamino)cyclopropyl]pyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID146292958
Molecular FormulaC13H15ClF3N7
Molecular Weight361.76 g/mol
Exact Mass361.10
IUPAC Name2-N-[5-chloro-1-[1-(methylamino)cyclopropyl]pyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCNc1nc(Nc2cnn(C3(NC)CC3)c2Cl)ncc1C(F)(F)F
InChIInChI=1S/C13H15ClF3N7/c1-18-10-7(13(15,16)17)5-20-11(23-10)22-8-6-21-24(9(8)14)12(19-2)3-4-12/h5-6,19H,3-4H2,1-2H3,(H2,18,20,22,23)
InChIKeyPKDPKNMZWUPMSL-UHFFFAOYSA-N
XLogP2.80
TPSA79.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.76
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[5-chloro-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-1-ol
CID 69281620
4-N-methyl-2-N-[1-methyl-5-(methylamino)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69093300
2-N-(1-cyclopentyl-5-methylpyrazol-4-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 145419887
2-N-[5-chloro-1-[2-(difluoromethoxy)ethyl]pyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 135374404
4-N-methyl-2-N-(1-methyl-5-propan-2-ylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69093451
2-N-[5-chloro-1-(1-ethyl-3-fluoropiperidin-4-yl)pyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69281778
4-N-methyl-2-N-[5-methyl-1-[(3-methyloxetan-3-yl)methyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69093112
4-N-methyl-2-N-[3-methyl-1-[[1-(1,2,4-triazol-1-ylmethyl)cyclopropyl]methyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 135374362
4-N-methyl-2-N-[3-methyl-1-[(3-methyloxetan-3-yl)methyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69281581
4-N-methyl-2-N-[5-methyl-1-(3-methylsulfonylcyclobutyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 135374320
4-N-methyl-2-N-[5-methyl-1-[(1R,3R)-3-(triazol-2-yl)cyclopentyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 140943577
2-N-[1-[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-3-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 134277983

Frequently Asked Questions

What is the IUPAC name of 2-N-[5-chloro-1-[1-(methylamino)cyclopropyl]pyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[5-chloro-1-[1-(methylamino)cyclopropyl]pyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 146292958) is 2-N-[5-chloro-1-[1-(methylamino)cyclopropyl]pyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[5-chloro-1-[1-(methylamino)cyclopropyl]pyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[5-chloro-1-[1-(methylamino)cyclopropyl]pyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine is CNc1nc(Nc2cnn(C3(NC)CC3)c2Cl)ncc1C(F)(F)F.
What is the InChIKey of 2-N-[5-chloro-1-[1-(methylamino)cyclopropyl]pyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is PKDPKNMZWUPMSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClF3N7/c1-18-10-7(13(15,16)17)5-20-11(23-10)22-8-6-21-24(9(8)14)12(19-2)3-4-12/h5-6,19H,3-4H2,1-2H3,(H2,18,20,22,23).
What are the key properties of 2-N-[5-chloro-1-[1-(methylamino)cyclopropyl]pyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
2-N-[5-chloro-1-[1-(methylamino)cyclopropyl]pyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 361.76 g/mol, XLogP of 2.80, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[5-chloro-1-[1-(methylamino)cyclopropyl]pyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 146292958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).